(7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C30H44N6O3 — CID 168850427

IUPAC(7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc(N2CCC(N(C)C)CC2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C30H44N6O3/c1-20(23-10-8-16-35(23)4)38-26-19-25(36-17-12-21(13-18-36)34(2)3)31-29(32-26)27-22-9-7-15-30(28(22)39-33-27)14-6-5-11-24(30)37/h19-21,23H,5-18H2,1-4H3/t20-,23-,30+/m0/s1
InChIKeyAPRGBMGOUCSRLB-JKDPYWMGSA-N
MW536.72 g/mol
LogP4.24
Rot. Bonds6

About (7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 168850427) has the molecular formula C30H44N6O3 and a molecular weight of 536.72 g/mol. Its IUPAC name is (7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID168850427
Molecular FormulaC30H44N6O3
Molecular Weight536.72 g/mol
Exact Mass536.35
IUPAC Name(7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc(N2CCC(N(C)C)CC2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C30H44N6O3/c1-20(23-10-8-16-35(23)4)38-26-19-25(36-17-12-21(13-18-36)34(2)3)31-29(32-26)27-22-9-7-15-30(28(22)39-33-27)14-6-5-11-24(30)37/h19-21,23H,5-18H2,1-4H3/t20-,23-,30+/m0/s1
InChIKeyAPRGBMGOUCSRLB-JKDPYWMGSA-N
XLogP4.24
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168850427) is (7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@H](Oc1cc(N2CCC(N(C)C)CC2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CCCN1C.
What is the InChIKey of (7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is APRGBMGOUCSRLB-JKDPYWMGSA-N. The full InChI is InChI=1S/C30H44N6O3/c1-20(23-10-8-16-35(23)4)38-26-19-25(36-17-12-21(13-18-36)34(2)3)31-29(32-26)27-22-9-7-15-30(28(22)39-33-27)14-6-5-11-24(30)37/h19-21,23H,5-18H2,1-4H3/t20-,23-,30+/m0/s1.
What are the key properties of (7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 536.72 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-[4-(dimethylamino)piperidin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 168850427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).